N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 581584
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C(=O)(N(CC1OCCC1)CC)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C26H41N3O2/c1-3-28(20-25-9-6-18-31-25)26(30)22-10-16-29(17-11-22)24-12-14-27(15-13-24)19-23-8-5-4-7-21(23)2/h4-5,7-8,22,24-25H,3,6,9-20H2,1-2H3
• InChIKey: CANMKGVRDHBYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-ethyl-1'-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3545232
• LogD (pH = 7.4): 0.17733246
• Log P: 2.9437873
• 摩尔折射率: 128.0938 cm^3
• 极化性: 49.858803 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.28
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6